کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418153 | 1506947 | 2008 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular tweezers as receptors for anions: An energetic and topological study
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
The effect of the anion size and dispersion forces on the relative stability of the tweezer-anion complexes are investigated at the DFT and MP2 levels using the series of halide anions. Since the DFT calculations using the B3LYP functional underestimate the dispersion interactions, they show the most electrostatic complexes as the most stables. On the contrary, according to the MP2 calculations the tweezer-Brâ complex is the most stable, followed by the tweezer-Iâ and tweezer-Clâ complexes, these displaying similar interaction energies. On the other hand, DFT calculations on the tweezer-Iâ complex using the MPW1B95 functional, confirms at the DFT level the important role played by the dispersion interactions on the stability of this complex. The individual anion-Ï interactions present in the tweezer-anion and the C6F6-anion complexes have been characterized by using the topological analysis of the electron density, finding a straight correlation between structure and topology. As a remarkable result, the correlation between structure and topology in the anion-Ï systems is shown to be independent on the nature of the anion and on the presence of multiple interactions. This points out to a certain additivity of the anion-Ï interactions in these systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 854, Issues 1â3, 15 April 2008, Pages 1-9
Journal: Journal of Molecular Structure: THEOCHEM - Volume 854, Issues 1â3, 15 April 2008, Pages 1-9
نویسندگان
Marcos Mandado, Jose M. Hermida-Ramón, Carlos M. Estévez,